methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 463296
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC(O)(C)C)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(O)(C)C)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O5/c1-17(15-26(2,3)33)28-19-14-20-22(29-21(31)13-18-9-7-6-8-10-18)23(25(32)35-5)30(11-12-34-4)24(20)27-16-19/h6-10,14,16-17,28,33H,11-13,15H2,1-5H3,(H,29,31)
• InChIKey: YOEPUDQPIPKQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270248
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9905152
• LogD (pH = 7.4): 3.0002072
• Log P: 3.0003889
• 摩尔折射率: 137.1954 cm^3
• 极化性: 51.831245 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.53
• LOG S: -6.72
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10